71312902
  -OEChem-04262409053D

 40 40  0     1  0  0  0  0  0999 V2000
    0.0893   -1.8434    0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900    1.0361    0.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891   -0.8730   -2.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -2.9077    0.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -0.4590   -0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062    0.6655   -0.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265    2.7265   -1.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6522   -0.4142    1.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -0.1439    0.5635 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -0.1543   -1.4075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3111    0.0648   -0.7523 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0045   -0.9652   -0.5082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8672   -1.2430   -0.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2927   -2.2107    0.0410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1482   -1.0261    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    0.6007    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    2.3343   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886    1.3807    1.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    3.2371    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -0.1997    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    0.3945   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.8065   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    0.4054   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648   -1.3064   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -1.9428   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464   -2.8940   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691   -0.3753    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -1.9897    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -0.0675    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.3364   -3.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -3.8391    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    0.7605    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    1.7077    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    2.2566    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    3.1327    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    4.2754    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    2.9932    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525    1.3332   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2356    0.6030   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4210   -0.3131   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 20  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71312902

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
10
144
84
87
5
47
116
106
86
121
74
99
75
80
103
149
114
38
57
147
148
122
109
42
55
127
44
128
102
46
4
65
119
28
146
77
129
83
32
19
130
8
118
108
125
153
126
135
61
82
124
59
3
69
43
151
98
94
133
90
132
71
20
76
14
37
53
72
6
56
97
67
36
139
115
27
31
58
64
49
155
68
25
13
40
96
18
150
51
142
95
30
23
113
7
131
91
104
93
152
45
52
107
89
11
136
70
154
12
117
73
22
21
48
110
29
100
50
145
16
41
105
60
81
140
54
79
17
34
112
63
39
141
78
137
66
15
134
2
101
85
138
62
35
92
26
9
123
33
143
120
88
111

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.28
12 0.3
13 0.28
14 0.56
15 0.28
16 0.57
17 0.66
18 0.06
19 0.06
2 -0.43
20 0.66
21 0.06
29 0.37
3 -0.68
30 0.4
31 0.4
4 -0.68
5 -0.43
6 -0.57
7 -0.57
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0440260600000001

> <PUBCHEM_MMFF94_ENERGY>
36.0039

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.794

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18200298927712094568
11132069 177 18270674380776049440
12011746 2 18342741836022147496
12119455 92 17561364006607387550
13132413 78 18409166640670448213
13134695 92 18339914944835948773
13140716 1 18121497113916664992
14142880 1 17198229525494016624
14170010 4 18341328977156297921
14223421 5 18193274100809007262
14787075 74 18262517112377974327
14790565 3 18264777729939658812
16945 1 17749657601994479518
17876694 64 17313388906948215060
18785283 64 17899151669941989097
19784866 170 18335702771234116986
19784866 9 18040718086478653059
20233049 118 18040152924901930445
20511035 2 17622168283486429276
20600515 1 18264782123775033892
21069387 34 15068621544032950144
21524375 3 17551799548457856093
23402539 116 18343014527606108854
23419403 2 17753302323894846974
23559900 14 18116709612909269078
34934 24 18412257346471149135
350125 39 18264768766801100962
394222 165 16300384779844925836
5845 1 12817394335640676742
59755656 215 18342178830856676374
81228 2 18120961428721749401

> <PUBCHEM_SHAPE_MULTIPOLES>
380.23
7.83
2.88
1.5
6.37
1.39
0.49
0.76
-2.09
-1.15
-0.61
-0.36
-0.01
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.629

> <PUBCHEM_SHAPE_VOLUME>
219.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$